CID 40544151

C22H32O3 — CID 40544151

IUPAC—
SMILESC[C@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CO1)OCCO3
InChIInChI=1S/C22H32O3/c1-19-9-10-22(23-11-12-24-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20)14-25-21/h3,16-18H,4-14H2,1-2H3/t16-,17+,18+,19-,20-,21+/m0/s1
InChIKeyOULYBQZTBUFJRZ-ZUHHCLADSA-N
MW344.50 g/mol
LogP4.46
Rot. Bonds

About CID 40544151

CID 40544151 (PubChem CID 40544151) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol.

Molecular Properties

Compound NameCID 40544151
PubChem CID40544151
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name—
SMILESC[C@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CO1)OCCO3
InChIInChI=1S/C22H32O3/c1-19-9-10-22(23-11-12-24-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20)14-25-21/h3,16-18H,4-14H2,1-2H3/t16-,17+,18+,19-,20-,21+/m0/s1
InChIKeyOULYBQZTBUFJRZ-ZUHHCLADSA-N
XLogP4.46
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 11872269
CID 11872269
(8'R,9'R,10'R,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 139024434
10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 14445373
17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
[(17'S)-17'-acetyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 117066290
1-(10',13'-dimethyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
CID 4518413
(8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 11872704
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229

Frequently Asked Questions

What is the IUPAC name of CID 40544151?
The IUPAC name of CID 40544151 (CID 40544151) is not available.
What is the SMILES notation for CID 40544151?
The canonical SMILES for CID 40544151 is C[C@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CO1)OCCO3.
What is the InChIKey of CID 40544151?
The InChIKey is OULYBQZTBUFJRZ-ZUHHCLADSA-N. The full InChI is InChI=1S/C22H32O3/c1-19-9-10-22(23-11-12-24-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20)14-25-21/h3,16-18H,4-14H2,1-2H3/t16-,17+,18+,19-,20-,21+/m0/s1.
What are the key properties of CID 40544151?
CID 40544151 has a molecular weight of 344.50 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 40544151 is sourced from PubChem (CID 40544151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).